GENERAL INFO

Title: 000006616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -390.082987169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4578 -0.5786 0.1292 0.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5532 -62.6648 -63.9933 0.8824 0.9151 -0.1105

JOB |

Energies

Energy Value Units
SCF Done: -390.082967173 Eh
Zero-point correction 0.232920 Eh
Thermal correction to Energy 0.242522 Eh
Thermal correction to Enthalpy 0.243466 Eh
Thermal correction to Gibbs Free Energy 0.199336 Eh
Sum of electronic and zero-point Energies -389.850047 Eh
Sum of electronic and thermal Energies -389.840446 Eh
Sum of electronic and thermal Enthalpies -389.839501 Eh
Sum of electronic and thermal Free Energies -389.883632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4350 -0.6002 0.1086 0.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4402 -62.7710 -64.0190 0.8099 0.9088 -0.1278

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